Sodium ion → N-Cyclopropyl-3-fluoro-5-(2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-(piperazin-1-ylmethyl)-1,2-dihydroisoquinolin-6-yl)-4-methylbenzamide

HRID 2145053Notes

Reaction equation

HRID 2145053 reaction equation
[C:34]([O:35][C:36]([CH3:37])([CH3:38])[CH3:39])(=[O:40])[N:41]1[CH2:42][CH2:43][NH:44][CH2:45][CH2:46]1.[C:47]([O:48][BH-:49]([O:50][C:51](=[O:52])[CH3:53])[O:54][C:55](=[O:56])[CH3:57])(=[O:58])[CH3:59].[CH3:68][CH:69]([CH3:70])[O-:71].[CH3:73][CH:74]([CH3:75])[O-:76].[CH3:77][CH:78]([CH3:79])[O-:80].[CH3:81][CH:82]([CH3:83])[O-:84].[CH:1]1([NH:4][C:5]([c:6]2[cH:7][c:8]([F:32])[c:9]([CH3:31])[c:10](-[c:12]3[cH:13][c:14]4[c:15]([CH:29]=[O:30])[cH:16][n:17]([CH2:23][C:24]([CH2:25][OH:26])([CH3:27])[CH3:28])[c:18](=[O:22])[c:19]4[cH:20][cH:21]3)[cH:11]2)=[O:33])[CH2:2][CH2:3]1.[F:61][C:62]([F:63])([F:64])[C:65]([OH:66])=[O:67].[Na+:60].[Ti+4:72]>>[CH:1]1([NH:4][C:5]([c:6]2[cH:7][c:8]([F:32])[c:9]([CH3:31])[c:10](-[c:12]3[cH:13][c:14]4[c:15]([CH2:29][N:41]5[CH2:42][CH2:43][NH:44][CH2:45][CH2:46]5)[cH:16][n:17]([CH2:23][C:24]([CH2:25][OH:26])([CH3:27])[CH3:28])[c:18](=[O:22])[c:19]4[cH:20][cH:21]3)[cH:11]2)=[O:33])[CH2:2][CH2:3]1

Participants

8

Reactant 7

HCID 923Sodium ionHCID 6422Trifluoroacetic acidHCID 114942Titanium cation (4+)HCID 143452tert-Butyl piperazine-1-carboxylateHCID 2724942TriacetoxyborohydrideHCID 3260420Isopropanolate4×HCID 86640963N-Cyclopropyl-3-fluoro-5-(4-formyl-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-methylbenzamide

Product 1

HCID 59285288N-Cyclopropyl-3-fluoro-5-(2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-4-(piperazin-1-ylmethyl)-1,2-dihydroisoquinolin-6-yl)-4-methylbenzamide

Sources & evidence

ORD record
ord-b0db9d446ff04a18b329a959d38c65d1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

Loading…